[(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15R,16S,17R,18S)-18-benzyl-6-hydroxy-6,8,15,16-tetramethyl-7,20-dioxo-4,14-dioxa-19-azapentacyclo[10.8.0.01,17.03,5.013,15]icos-10-en-2-yl] acetate
| Internal ID | 18ee9fd4-3275-4e9c-b03b-081ae1d86e71 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives |
| IUPAC Name | [(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15R,16S,17R,18S)-18-benzyl-6-hydroxy-6,8,15,16-tetramethyl-7,20-dioxo-4,14-dioxa-19-azapentacyclo[10.8.0.01,17.03,5.013,15]icos-10-en-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H37NO7/c1-15-10-9-13-19-24-29(5,38-24)16(2)21-20(14-18-11-7-6-8-12-18)31-27(34)30(19,21)26(36-17(3)32)22-25(37-22)28(4,35)23(15)33/h6-9,11-13,15-16,19-22,24-26,35H,10,14H2,1-5H3,(H,31,34)/b13-9-/t15-,16-,19-,20-,21-,22+,24-,25+,26+,28-,29+,30-/m0/s1 |
| InChI Key | GSPOYKSHFNFUKI-PCEUMRPESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H37NO7 |
| Molecular Weight | 523.60 g/mol |
| Exact Mass | 523.25700252 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15R,16S,17R,18S)-18-benzyl-6-hydroxy-6,8,15,16-tetramethyl-7,20-dioxo-4,14-dioxa-19-azapentacyclo[10.8.0.01,17.03,5.013,15]icos-10-en-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fd3f97e0-854e-11ee-9bbc-8b8926a33780.jpg "2D Structure of [(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15R,16S,17R,18S)-18-benzyl-6-hydroxy-6,8,15,16-tetramethyl-7,20-dioxo-4,14-dioxa-19-azapentacyclo[10.8.0.01,17.03,5.013,15]icos-10-en-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9371 | 93.71% |
| Caco-2 | - | 0.7194 | 71.94% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.5579 | 55.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8396 | 83.96% |
| OATP1B3 inhibitior | + | 0.9139 | 91.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9395 | 93.95% |
| P-glycoprotein inhibitior | - | 0.4681 | 46.81% |
| P-glycoprotein substrate | + | 0.6116 | 61.16% |
| CYP3A4 substrate | + | 0.6908 | 69.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8534 | 85.34% |
| CYP3A4 inhibition | - | 0.7837 | 78.37% |
| CYP2C9 inhibition | - | 0.7911 | 79.11% |
| CYP2C19 inhibition | - | 0.8194 | 81.94% |
| CYP2D6 inhibition | - | 0.9146 | 91.46% |
| CYP1A2 inhibition | - | 0.9064 | 90.64% |
| CYP2C8 inhibition | + | 0.6611 | 66.11% |
| CYP inhibitory promiscuity | + | 0.5671 | 56.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.5000 | 50.00% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9569 | 95.69% |
| Skin irritation | - | 0.7618 | 76.18% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4122 | 41.22% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5188 | 51.88% |
| skin sensitisation | - | 0.8326 | 83.26% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6355 | 63.55% |
| Acute Oral Toxicity (c) | I | 0.4996 | 49.96% |
| Estrogen receptor binding | + | 0.7154 | 71.54% |
| Androgen receptor binding | + | 0.6413 | 64.13% |
| Thyroid receptor binding | + | 0.6106 | 61.06% |
| Glucocorticoid receptor binding | + | 0.7430 | 74.30% |
| Aromatase binding | + | 0.6429 | 64.29% |
| PPAR gamma | + | 0.7098 | 70.98% |
| Honey bee toxicity | - | 0.6495 | 64.95% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9248 | 92.48% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.51% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.24% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.08% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.45% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.44% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.38% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.49% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.17% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.71% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.57% | 91.19% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.86% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.41% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.86% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.97% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.03% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163186596 |
| LOTUS | LTS0098887 |
| wikiData | Q105017527 |